Accelerate your drug discovery efforts with cutting-edge technologies and expert-driven solutions.
Services for target validation, hit discovery, ADMET risk assesment, crystal structure prediction, and Protein structure modeling.
We assist in preparing your protein targets for prospective FEP+ free energy calculations, whether starting from experimental X-ray data or incomplete cryo-EM and AlphaFold models with established SAR insights. Our Schrödinger experts apply advanced technologies and deep expertise to model and validate protein–ligand interactions, enabling accurate and predictive structure-based drug design.
Launch your drug discovery efforts with rigorously validated virtual screening and rescoring workflows powered by Schrödinger’s latest scalable technologies. Evaluate commercial libraries exceeding 5 billion compounds (or over 300 million for fragment-based screens) using both structure-based and ligand-based methods in parallel, followed by advanced rescoring techniques for exceptional accuracy. Discover higher-quality, more potent hits while reducing the number of compounds needed for purchase and testing.
Speed up and improve the success rate of your hit-to-lead and lead optimization programs using our advanced ultra-large-scale chemical exploration technologies. Beginning with a hit compound or lead series, we help identify synthetically feasible molecules that align with critical project requirements, such as target potency, by integrating diverse compound enumeration methods, sophisticated filtering workflows, and precise potency evaluation through free energy calculations.
Close the gap between conventional lab experiments and computational protein optimization with Computeman’s Protein Design Services. Our scientists apply specialized expertise and a computational mutation workflow—powered by advanced technologies like FEP±–to accelerate and enhance your discovery efforts.
Mitigate the risks of disappearing polymorphs during late-stage drug development with our advanced crystal structure prediction (CSP) platform. For any given active pharmaceutical ingredient (API), we identify the most stable crystal form at room temperature. Starting from the API’s 2D structure, we provide a thermodynamic stability ranking of potential polymorphs.
Address key challenges such as CYP3A4, CYP2D6, hERG, and PXR early in your drug discovery process. Our team helps minimize off-target risks by applying FEP+ to evaluate common ADMET anti-targets, using a robust structure-based strategy supported by Schrödinger’s advanced technologies and scientific expertise.